2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
Basic information
- CAS
312947-25-4- Standard SMILES
Cc1ccc(-c2csc3ncnc(SCC(=O)O)c23)cc1- InChIKey
GTVPGDGHQCDZLA-UHFFFAOYSA-N- Molecular formula
- C15H12N2O2S2
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.03401998
Names & identifiers
- Preferred name
- 2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
- IUPAC
- 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
- English name
- [[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]acetic acid
- Molecular formula
- C15H12N2O2S2
- Molecular weight
- 316.4
Names & synonyms
312947-25-42-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]acetic acid2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acidRefChem:2494472-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}acetic acid2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid2-((5-(P-TOLYL)THIENO[2,3-D]PYRIMIDIN-4-YL)THIO)ACETIC ACIDMLS000777124CHEMBL1465530DTXSID901163791
Show more names
[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]acetic acidAcetic acid, 2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]-
HMS2754L21MMA94725SBB078177STK535228AKOS001111179SMR000413520CS-0222203EN300-11064
Database identifiers
- CAS
312947-25-4- PubChem CID
- 744736
- DTXSID
DTXSID901163791- ChEMBL
CHEMBL1465530
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 375
Experimental & physicochemical properties
Solubility>47.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 558.8 · 558.8±50.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 3 · 3.00±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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